[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)

C10H16FN2O12P3SU — CID 153435793

IUPAC[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)
SMILESCC(F)([CH-]n1ccc(=O)[nH]c1=S)[C@@H](O)[CH-]COP(=O)(O)OP(=O)(O)OP(=O)(O)O.[U+2]
InChIInChI=1S/C10H16FN2O12P3S.U/c1-10(11,6-13-4-2-8(15)12-9(13)29)7(14)3-5-23-27(19,20)25-28(21,22)24-26(16,17)18;/h2-4,6-7,14H,5H2,1H3,(H,19,20)(H,21,22)(H,12,15,29)(H2,16,17,18);/q-2;+2/t7-,10?;/m0./s1
InChIKeyJISCBMVZQRGUNM-WFWYDLLNSA-N
MW738.26 g/mol
LogP0.55
Rot. Bonds11

About [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)

[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+) (PubChem CID 153435793) has the molecular formula C10H16FN2O12P3SU and a molecular weight of 738.26 g/mol. Its IUPAC name is [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+).

Molecular Properties

Compound Name[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)
PubChem CID153435793
Molecular FormulaC10H16FN2O12P3SU
Molecular Weight738.26 g/mol
Exact Mass738.01
IUPAC Name[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)
SMILESCC(F)([CH-]n1ccc(=O)[nH]c1=S)[C@@H](O)[CH-]COP(=O)(O)OP(=O)(O)OP(=O)(O)O.[U+2]
InChIInChI=1S/C10H16FN2O12P3S.U/c1-10(11,6-13-4-2-8(15)12-9(13)29)7(14)3-5-23-27(19,20)25-28(21,22)24-26(16,17)18;/h2-4,6-7,14H,5H2,1H3,(H,19,20)(H,21,22)(H,12,15,29)(H2,16,17,18);/q-2;+2/t7-,10?;/m0./s1
InChIKeyJISCBMVZQRGUNM-WFWYDLLNSA-N
XLogP0.55
TPSA217.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.26
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[(2S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453580
[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454043
[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449784
[[(3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2-fluoro-3,4-dihydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138690193
[[dideuterio-[(2R,3S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177259896
[[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453813
[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129014047
[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129013888
[(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 153435779
[[(3S)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153435789
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118016691

Frequently Asked Questions

What is the IUPAC name of [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)?
The IUPAC name of [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+) (CID 153435793) is [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+).
What is the SMILES notation for [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)?
The canonical SMILES for [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+) is CC(F)([CH-]n1ccc(=O)[nH]c1=S)[C@@H](O)[CH-]COP(=O)(O)OP(=O)(O)OP(=O)(O)O.[U+2].
What is the InChIKey of [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)?
The InChIKey is JISCBMVZQRGUNM-WFWYDLLNSA-N. The full InChI is InChI=1S/C10H16FN2O12P3S.U/c1-10(11,6-13-4-2-8(15)12-9(13)29)7(14)3-5-23-27(19,20)25-28(21,22)24-26(16,17)18;/h2-4,6-7,14H,5H2,1H3,(H,19,20)(H,21,22)(H,12,15,29)(H2,16,17,18);/q-2;+2/t7-,10?;/m0./s1.
What are the key properties of [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+)?
[[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+) has a molecular weight of 738.26 g/mol, XLogP of 0.55, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;uranium(2+) is sourced from PubChem (CID 153435793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).